(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

C27H32N2O5S — CID 178193214

IUPAC(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H32N2O5S/c1-17-14-29(16-27(17,2)25(31)32)24(30)23(12-13-35-3)28-26(33)34-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,33)(H,31,32)/t17-,23?,27-/m0/s1
InChIKeyRDMVGZOKJBYZBB-UNPBGGOKSA-N
MW496.63 g/mol
LogP4.22
Rot. Bonds8

About (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 178193214) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID178193214
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H32N2O5S/c1-17-14-29(16-27(17,2)25(31)32)24(30)23(12-13-35-3)28-26(33)34-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,33)(H,31,32)/t17-,23?,27-/m0/s1
InChIKeyRDMVGZOKJBYZBB-UNPBGGOKSA-N
XLogP4.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178191337
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178198526
(3S,4S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 165495085
(3R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178202916
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178192706
(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198418
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193033
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178194929
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
CID 4712557
3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 165457398
[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium
CID 101255443

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (CID 178193214) is (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is RDMVGZOKJBYZBB-UNPBGGOKSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-17-14-29(16-27(17,2)25(31)32)24(30)23(12-13-35-3)28-26(33)34-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,33)(H,31,32)/t17-,23?,27-/m0/s1.
What are the key properties of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178193214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).